CID 6483216

[1,1'-biphenyl]-4-carboxylic acid, 3'-amino-2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-4'-methyl-

Structural Information

Molecular Formula
C35H33N7O3
SMILES
CC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)O)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7)N
InChI
InChI=1S/C35H33N7O3/c1-21-7-8-23(18-30(21)36)29-15-11-25(35(43)44)17-26(29)20-45-28-13-9-22(10-14-28)34-37-31-19-24(33-38-40-41-39-33)12-16-32(31)42(34)27-5-3-2-4-6-27/h7-19,27H,2-6,20,36H2,1H3,(H,43,44)(H,38,39,40,41)
InChIKey
VTOCGFGUKMLBFK-UHFFFAOYSA-N
Compound name
4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.26447 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.27175 237.1
[M+Na]+ 622.25369 241.4
[M-H]- 598.25719 247.2
[M+NH4]+ 617.29829 232.7
[M+K]+ 638.22763 231.5
[M+H-H2O]+ 582.26173 222.2
[M+HCOO]- 644.26267 245.7
[M+CH3COO]- 658.27832 240.0
[M+Na-2H]- 620.23914 231.4
[M]+ 599.26392 233.9
[M]- 599.26502 233.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.